Mrv0541 02241212102D          

 27 28  0  0  0  0            999 V2000
   -2.5929    1.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3073    1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3073    0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5929    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8784    0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8784    1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1639    1.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4494    1.3848    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4495    0.5598    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2650    1.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9795    1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2650    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9795    0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1639   -0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8784   -1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8784   -1.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1639   -2.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4495   -1.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4495   -1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1639    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2650   -2.3277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9795   -1.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1639   -3.1527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0218    1.7973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7363    1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0218    0.1473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1639    2.6223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 20  1  0  0  0  0
  8 10  1  1  0  0  0
 10 11  1  0  0  0  0
  9 12  1  6  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 23  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  0  0  0  0
  3 26  1  0  0  0  0
  7 27  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB000332

> <DATABASE_NAME>
foodb

> <SMILES>
CC[C@H](CC1=CC=C(O)C(OC)=C1)[C@H](CC)C(O)C1=CC=C(O)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H30O5/c1-5-15(11-14-7-9-18(23)20(12-14)26-3)17(6-2)22(25)16-8-10-19(24)21(13-16)27-4/h7-10,12-13,15,17,22-25H,5-6,11H2,1-4H3/t15-,17+,22?/m1/s1

> <INCHI_KEY>
BBZFADZHJBEXSO-QQROTITISA-N

> <FORMULA>
C22H30O5

> <MOLECULAR_WEIGHT>
374.4706

> <EXACT_MASS>
374.20932407

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
41.80257906539081

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(2R,3S)-2,3-diethyl-4-hydroxy-4-(4-hydroxy-3-methoxyphenyl)butyl]-2-methoxyphenol

> <ALOGPS_LOGP>
4.51

> <JCHEM_LOGP>
4.786590849000001

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.430268260036737

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.754581601552122

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1584474059531553

> <JCHEM_POLAR_SURFACE_AREA>
79.15

> <JCHEM_REFRACTIVITY>
106.22409999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(2R,3S)-2,3-diethyl-4-hydroxy-4-(4-hydroxy-3-methoxyphenyl)butyl]-2-methoxyphenol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB000332

> <GENERIC_NAME>
7-Hydroxysecoisolariciresinol

$$$$